1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 414627
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C18H22N4O2/c1-24-15-4-2-13(3-5-15)12-17(23)22-10-7-14(8-11-22)16-6-9-20-18(19)21-16/h2-6,9,14H,7-8,10-12H2,1H3,(H2,19,20,21)
• InChIKey: NFPZNXZNNIZQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
• 别名: 4-{1-[(4-methoxyphenyl)acetyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.530277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.418224
• LogD (pH = 7.4): 1.4211174
• Log P: 1.4211544
• 摩尔折射率: 93.1428 cm^3
• 极化性: 35.160397 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.83
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4